2-{[4-methyl-5-(4-methyl-1H-imidazol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase编号: 330543
• 分子式: C9H11N5O2S
• 平均质量: 253.28094
• 单一同位素质量: 253.06334562
• SMILES: c1(n(c(nn1)SCC(=O)O)C)c1c(nc[nH]1)C
• Canonical SMILES: Cn1c(SCC(=O)O)nnc1c1c(C)nc[nH]1
• InChI: InChI=1S/C9H11N5O2S/c1-5-7(11-4-10-5)8-12-13-9(14(8)2)17-3-6(15)16/h4H,3H2,1-2H3,(H,10,11)(H,15,16)
• InChIKey: XURJHFGAMOJTOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-methyl-5-(4-methyl-1H-imidazol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC传统名: {[4-methyl-5-(5-methyl-3H-imidazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• 别名: {[4-methyl-5-(4-methyl-1H-imidazol-5-yl)-4H-1,2,4-triazol-3-yl]thio}acetic acid

理论计算性质

JChem

• Acid pKa: 3.6872456
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9169157
• LogD (pH = 7.4): -3.4000561
• Log P: -1.7285752
• 摩尔折射率: 75.1155 cm^3
• 极化性: 24.22715 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.52
• LOG S: -1.95
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 4